6-Hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one

Details

• Internal ID: 05623d09-46b2-4f12-824a-82d19885e010
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)C(CC1)(C(=C)C)O
• SMILES (Isomeric): CC1=CC(=O)C(CC1)(C(=C)C)O
• InChI: InChI=1S/C10H14O2/c1-7(2)10(12)5-4-8(3)6-9(10)11/h6,12H,1,4-5H2,2-3H3
• InChI Key: PHAVIMQABDNJRU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8828	88.28%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7045	70.45%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9384	93.84%
P-glycoprotein inhibitior	-	0.9825	98.25%
P-glycoprotein substrate	-	0.9197	91.97%
CYP3A4 substrate	-	0.5273	52.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8762	87.62%
CYP3A4 inhibition	-	0.8159	81.59%
CYP2C9 inhibition	-	0.9426	94.26%
CYP2C19 inhibition	-	0.8975	89.75%
CYP2D6 inhibition	-	0.9029	90.29%
CYP1A2 inhibition	-	0.8750	87.50%
CYP2C8 inhibition	-	0.9802	98.02%
CYP inhibitory promiscuity	-	0.9537	95.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.5728	57.28%
Eye corrosion	-	0.9494	94.94%
Eye irritation	+	0.9139	91.39%
Skin irritation	+	0.7062	70.62%
Skin corrosion	-	0.8852	88.52%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8533	85.33%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.7658	76.58%
skin sensitisation	+	0.8554	85.54%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5266	52.66%
Acute Oral Toxicity (c)	III	0.7335	73.35%
Estrogen receptor binding	-	0.8963	89.63%
Androgen receptor binding	+	0.5464	54.64%
Thyroid receptor binding	-	0.7908	79.08%
Glucocorticoid receptor binding	-	0.5951	59.51%
Aromatase binding	-	0.8097	80.97%
PPAR gamma	-	0.8020	80.20%
Honey bee toxicity	-	0.8851	88.51%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8594	85.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.88%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.36%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.57%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	86.59%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.79%	100.00%
CHEMBL1871	P10275	Androgen Receptor	81.13%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.93%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.76%	89.00%

Plants that contains it

• Mentha spicata subsp. condensata

Cross-Links

• PubChem: 85279750
• LOTUS: LTS0235806
• wikiData: Q105208845